[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate

C29H34O13 — CID 162835147

About [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate

[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 162835147) has the molecular formula C29H34O13 and a molecular weight of 590.58 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 162835147
• Molecular Formula: C29H34O13
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.20
• IUPAC Name: [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C\C(=O)O[C@H]2[C@H](OC(C)=O)[C@@H](O[C@H]3[C@@H]4C=CO[C@@H](O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@@H](C)[C@@H]2OC(C)=O)cc1
• InChI: InChI=1S/C29H34O13/c1-14-22(38-15(2)31)24(40-20(33)10-7-17-5-8-18(35-4)9-6-17)25(39-16(3)32)28(37-14)41-23-19-11-12-36-27(34)21(19)29(13-30)26(23)42-29/h5-12,14,19,21-28,30,34H,13H2,1-4H3/b10-7-/t14-,19+,21+,22-,23-,24+,25-,26-,27+,28+,29+/m0/s1
• InChIKey: JEVHQUKZENAMER-OUUQZIRNSA-N
• XLogP: 0.85
• TPSA: 168.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate (CID 162835147) is [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C\C(=O)O[C@H]2[C@H](OC(C)=O)[C@@H](O[C@H]3[C@@H]4C=CO[C@@H](O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@@H](C)[C@@H]2OC(C)=O)cc1.

What is the InChIKey of [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is JEVHQUKZENAMER-OUUQZIRNSA-N. The full InChI is InChI=1S/C29H34O13/c1-14-22(38-15(2)31)24(40-20(33)10-7-17-5-8-18(35-4)9-6-17)25(39-16(3)32)28(37-14)41-23-19-11-12-36-27(34)21(19)29(13-30)26(23)42-29/h5-12,14,19,21-28,30,34H,13H2,1-4H3/b10-7-/t14-,19+,21+,22-,23-,24+,25-,26-,27+,28+,29+/m0/s1.

What are the key properties of [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate?

[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 590.58 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162835147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).